 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/Energy Calculations/crystal_high_Zn_mut_Ligand___nometal_Energy.com
 Output=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/Energy Calculations/crystal_high_Zn_mut_Ligand___nometal_Energy.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-6705.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      6708.
  
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                25-Jun-2020 
 ******************************************
 %mem=6GB
 %chk=crystal_high_Zn_mut_Ligand___nometal_Energy.chk
 --------------------------------------------
 # b3pw91/6-311++g(3df,3pd) geom=connectivity
 --------------------------------------------
 1/38=1,57=2/1;
 2/12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1616,11=2,16=1,25=1,30=1,74=-6/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 99/5=1,9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge = -1 Multiplicity = 1
 C                    -1   -5.62718   1.23455   0.93588 
 C                    0    -6.13111   0.05569   0.07646 
 C                    0    -5.17928  -1.15819   0.09575 
 C                    0    -3.8512   -0.90152  -0.61377 
 O                    0    -3.72867  -0.06381  -1.5524 
 O                    0    -2.81933  -1.65189  -0.1779 
 C                    -1   -2.51889   4.90252  -1.63464 
 C                    0    -1.2567    4.90145  -2.52288 
 C                    0    -0.38687   3.69541  -2.2891 
 C                    0    -0.45003   2.66794  -1.36196 
 N                    0     0.7322    3.39258  -3.08565 
 C                    0     1.29297   2.22184  -2.63885 
 N                    0     0.59657   1.76046  -1.59158 
 C                    -1    4.49556   3.44096   2.49541 
 C                    0     4.83856   1.9527    2.71586 
 C                    0     3.92261   1.02377   1.96397 
 C                    0     2.91094   1.24879   1.04314 
 N                    0     3.96645  -0.3732    2.11018 
 C                    0     3.00665  -0.93572   1.30162 
 N                    0     2.35244   0.02614   0.64113 
 H                    0    -4.6614    1.59886   0.56221 
 H                    0    -5.50755   0.93558   1.98818 
 H                    0    -6.33535   2.07262   0.90776 
 H                    0    -7.12023  -0.26373   0.43461 
 H                    0    -6.25048   0.3899   -0.96132 
 H                    0    -4.96817  -1.48615   1.12165 
 H                    0    -5.65433  -2.01073  -0.41415 
 H                    0    -3.13283   4.01365  -1.82067 
 H                    0    -3.12825   5.78835  -1.8453 
 H                    0    -2.25479   4.92255  -0.57002 
 H                    0    -1.56064   4.93162  -3.58007 
 H                    0    -0.67885   5.8197   -2.33745 
 H                    0    -1.1651    2.49747  -0.5752 
 H                    0     1.05766   3.94033  -3.87217 
 H                    0     2.14841   1.73872  -3.08189 
 H                    0     4.58319   3.71671   1.43728 
 H                    0     3.47467   3.66571   2.8268 
 H                    0     5.18354   4.07597   3.0643 
 H                    0     4.78693   1.72599   3.79148 
 H                    0     5.88044   1.77265   2.41039 
 H                    0     2.54393   2.18533   0.65838 
 H                    0     4.59106  -0.87997   2.72455 
 H                    0     2.79477  -1.98959   1.22763 
 O                    0    -0.90898  -0.98544  -1.51394 
 H                    0    -1.38313  -0.43812  -2.1759 
 H                    0    -1.83646  -1.37624  -0.79721 
 C                    0     2.79472  -1.97048  -2.32212 
 O                    0     2.12636  -0.90466  -2.15223 
 N                    0     2.21934  -3.20621  -2.25645 
 C                    0     0.77687  -3.4144   -2.11162 
 C                    0     0.29176  -3.50536  -0.6584 
 O                    0     0.76347  -2.73067   0.24017 
 N                    0    -0.70608  -4.38757  -0.42783 
 H                    0     0.24265  -2.53899  -2.50797 
 H                    0     0.48917  -4.30394  -2.68297 
 H                    0     2.8144   -4.0196   -2.36168 
 H                    0    -1.06152  -4.92444  -1.21131 
 C                    0    -1.4709   -4.44304   0.83337 
 H                    0    -2.04976  -5.37073   0.8531 
 H                    0    -0.77957  -4.44369   1.68224 
 H                    0    -2.14703  -3.58143   0.89176 
 C                    0     4.27824  -1.91507  -2.63181 
 H                    0     4.42205  -1.42547  -3.60209 
 H                    0     4.78017  -1.30035  -1.87769 
 H                    0     4.75046  -2.90208  -2.66621 
 C                    0    -1.88786   0.37335   4.48685 
 H                    0    -2.12575  -0.68994   4.64921 
 H                    0    -2.70793   0.92791   4.96189 
 C                    0    -1.9063    0.71407   2.97864 
 H                    0    -2.91251   0.54636   2.56645 
 H                    0    -1.68323   1.77649   2.8296 
 O                    0    -0.50238   0.48464   1.01761 
 C                    0    -0.94889  -0.06034   2.0816 
 N                    0    -0.61448  -1.33018   2.415 
 H                    0    -1.00863  -1.76004   3.24041 
 H                    0    -0.09193  -1.91161   1.75114 
 C                    0    -0.56051   0.73535   5.18792 
 H                    0    -0.35852   1.81104   5.10217 
 H                    0    -0.60192   0.48738   6.2556 
 H                    0     0.29045   0.1979    4.74902 
 
 Stoichiometry    C23H44N7O6(1-)
 Framework group  C1[X(C23H44N7O6)]
 Deg. of freedom   234
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.535951    1.236877    0.954192
      2          6           0       -6.056830    0.066074    0.093871
      3          6           0       -5.109531   -1.151493    0.090785
      4          6           0       -3.790880   -0.894793   -0.636090
      5          8           0       -3.678702   -0.050891   -1.570460
      6          8           0       -2.755722   -1.652135   -0.220539
      7          6           0       -2.450999    4.911299   -1.635173
      8          6           0       -1.201818    4.911779   -2.541608
      9          6           0       -0.333373    3.700837   -2.328989
     10          6           0       -0.387089    2.667045   -1.408309
     11          7           0        0.772868    3.399467   -3.143805
     12          6           0        1.335508    2.223468   -2.713458
     13          7           0        0.652551    1.757280   -1.659484
     14          6           0        4.616775    3.393933    2.382293
     15          6           0        4.957159    1.902860    2.587231
     16          6           0        4.026837    0.982758    1.842160
     17          6           0        3.002819    1.218140    0.937720
     18          7           0        4.067372   -0.415372    1.977861
     19          6           0        3.093794   -0.968498    1.179350
     20          7           0        2.433826    0.000505    0.535221
     21          1           0       -4.574270    1.600188    0.569134
     22          1           0       -5.402262    0.929984    2.002508
     23          1           0       -6.241199    2.077799    0.942263
     24          1           0       -7.041894   -0.252154    0.464063
     25          1           0       -6.189918    0.408110   -0.939681
     26          1           0       -4.884869   -1.487541    1.111172
     27          1           0       -5.595216   -1.998586   -0.418182
     28          1           0       -3.071010    4.026096   -1.818549
     29          1           0       -3.059912    5.800891   -1.830716
     30          1           0       -2.171445    4.922747   -0.574382
     31          1           0       -1.520909    4.950617   -3.594038
     32          1           0       -0.617791    5.826506   -2.358105
     33          1           0       -1.091349    2.493678   -0.612487
     34          1           0        1.089022    3.951561   -3.931072
     35          1           0        2.182560    1.740285   -3.172263
     36          1           0        4.690146    3.676869    1.324972
     37          1           0        3.601674    3.620171    2.730035
     38          1           0        5.315373    4.022276    2.945616
     39          1           0        4.920228    1.668693    3.661860
     40          1           0        5.993812    1.721058    2.265418
     41          1           0        2.633908    2.158780    0.564938
     42          1           0        4.698843   -0.928848    2.579512
     43          1           0        2.876778   -2.021005    1.100997
     44          8           0       -0.862340   -0.983406   -1.579413
     45          1           0       -1.343898   -0.429608   -2.230539
     46          1           0       -1.780862   -1.375796   -0.852082
     47          6           0        2.825426   -1.976635   -2.448146
     48          8           0        2.163731   -0.909542   -2.261065
     49          7           0        2.246272   -3.210624   -2.382872
     50          6           0        0.805249   -3.414393   -2.218611
     51          6           0        0.340876   -3.513858   -0.759187
     52          8           0        0.828545   -2.747368    0.137898
     53          7           0       -0.656925   -4.393922   -0.520406
     54          1           0        0.268746   -2.534176   -2.600978
     55          1           0        0.505863   -4.298753   -2.791995
     56          1           0        2.836583   -4.025481   -2.502456
     57          1           0       -1.025752   -4.923861   -1.302417
     58          6           0       -1.403627   -4.455473    0.751335
     59          1           0       -1.985726   -5.381098    0.772911
     60          1           0       -0.700081   -4.464774    1.590061
     61          1           0       -2.075488   -3.591759    0.825609
     62          6           0        4.304509   -1.924617   -2.778922
     63          1           0        4.436158   -1.428671   -3.747705
     64          1           0        4.819678   -1.317181   -2.027845
     65          1           0        4.772353   -2.913132   -2.827131
     66          6           0       -1.748982    0.336337    4.444389
     67          1           0       -1.988614   -0.727177    4.602674
     68          1           0       -2.559938    0.890590    4.935178
     69          6           0       -1.787935    0.687842    2.939046
     70          1           0       -2.800646    0.526863    2.540318
     71          1           0       -1.562926    1.750445    2.794290
     72          8           0       -0.413449    0.467081    0.956297
     73          6           0       -0.846620   -0.083774    2.022777
     74          7           0       -0.512337   -1.357198    2.342316
     75          1           0       -0.896159   -1.791431    3.170298
     76          1           0       -0.001712   -1.935859    1.666862
     77          6           0       -0.410230    0.688329    5.128676
     78          1           0       -0.205343    1.763826    5.047607
     79          1           0       -0.437144    0.432917    6.195069
     80          1           0        0.432196    0.150808    4.673701
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0940320      0.0770690      0.0700009
 Standard basis: 6-311++G(3df,3pd) (5D, 7F)
 There are  2456 symmetry adapted cartesian basis functions of A   symmetry.
 There are  2196 symmetry adapted basis functions of A   symmetry.
  2196 basis functions,  3012 primitive gaussians,  2456 cartesian basis functions
   140 alpha electrons      140 beta electrons
       nuclear repulsion energy      4322.3480304602 Hartrees.
 NAtoms=   80 NActive=   80 NUniq=   80 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=  2196 RedAO= T EigKep=  1.48D-06  NBF=  2196
 NBsUse=  2193 1.00D-06 EigRej=  7.40D-07 NBFU=  2193
 ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  408 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  408 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(RB3PW91) =  -1737.53356481     A.U. after   26 cycles
            NFock= 26  Conv=0.17D-08     -V/T= 2.0058

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -18.95951 -18.94237 -18.92976 -18.92216 -18.91391
 Alpha  occ. eigenvalues --  -18.82734 -14.24117 -14.23245 -14.23151 -14.22602
 Alpha  occ. eigenvalues --  -14.17892 -14.14490 -14.13552 -10.14823 -10.13897
 Alpha  occ. eigenvalues --  -10.11677 -10.11117 -10.08722 -10.08611 -10.08401
 Alpha  occ. eigenvalues --  -10.08027 -10.07805 -10.07312 -10.07279 -10.07188
 Alpha  occ. eigenvalues --  -10.07074 -10.06680 -10.06574 -10.06068 -10.05563
 Alpha  occ. eigenvalues --  -10.04891 -10.04881 -10.04491 -10.04230 -10.04211
 Alpha  occ. eigenvalues --  -10.03135  -0.90166  -0.88537  -0.88169  -0.88094
 Alpha  occ. eigenvalues --   -0.87096  -0.85381  -0.81188  -0.80220  -0.79632
 Alpha  occ. eigenvalues --   -0.75511  -0.73225  -0.72138  -0.69788  -0.69344
 Alpha  occ. eigenvalues --   -0.68982  -0.68449  -0.67448  -0.65518  -0.62421
 Alpha  occ. eigenvalues --   -0.61100  -0.59885  -0.59857  -0.58563  -0.57627
 Alpha  occ. eigenvalues --   -0.54293  -0.52905  -0.51029  -0.49107  -0.48671
 Alpha  occ. eigenvalues --   -0.48568  -0.47635  -0.47442  -0.45916  -0.44798
 Alpha  occ. eigenvalues --   -0.44596  -0.41892  -0.41611  -0.40583  -0.40472
 Alpha  occ. eigenvalues --   -0.39126  -0.38503  -0.37069  -0.36145  -0.35735
 Alpha  occ. eigenvalues --   -0.35654  -0.35366  -0.34948  -0.34628  -0.34450
 Alpha  occ. eigenvalues --   -0.33975  -0.33799  -0.33430  -0.33253  -0.32421
 Alpha  occ. eigenvalues --   -0.31860  -0.30720  -0.30568  -0.30530  -0.30486
 Alpha  occ. eigenvalues --   -0.30356  -0.29221  -0.29180  -0.29018  -0.28841
 Alpha  occ. eigenvalues --   -0.28410  -0.28078  -0.27897  -0.27503  -0.27134
 Alpha  occ. eigenvalues --   -0.26776  -0.26726  -0.26674  -0.26529  -0.26203
 Alpha  occ. eigenvalues --   -0.26145  -0.25780  -0.25314  -0.25125  -0.24133
 Alpha  occ. eigenvalues --   -0.23902  -0.23400  -0.23050  -0.22775  -0.22494
 Alpha  occ. eigenvalues --   -0.21642  -0.20942  -0.20285  -0.16586  -0.15652
 Alpha  occ. eigenvalues --   -0.14890  -0.14585  -0.13912  -0.12980  -0.12131
 Alpha  occ. eigenvalues --   -0.12036  -0.11714  -0.11292  -0.10529  -0.10243
 Alpha  occ. eigenvalues --   -0.09917  -0.09417  -0.08562  -0.04702  -0.03240
 Alpha virt. eigenvalues --    0.06449   0.06862   0.07344   0.07524   0.07816
 Alpha virt. eigenvalues --    0.08107   0.08417   0.08638   0.09166   0.09581
 Alpha virt. eigenvalues --    0.09709   0.09910   0.10249   0.10490   0.10737
 Alpha virt. eigenvalues --    0.11041   0.11329   0.11615   0.11771   0.12027
 Alpha virt. eigenvalues --    0.12156   0.12397   0.12554   0.12933   0.13223
 Alpha virt. eigenvalues --    0.13356   0.13445   0.13542   0.13790   0.14143
 Alpha virt. eigenvalues --    0.14245   0.14454   0.14730   0.14883   0.15092
 Alpha virt. eigenvalues --    0.15375   0.15532   0.15911   0.16016   0.16122
 Alpha virt. eigenvalues --    0.16249   0.16447   0.16628   0.16881   0.17104
 Alpha virt. eigenvalues --    0.17309   0.17469   0.17575   0.17762   0.17923
 Alpha virt. eigenvalues --    0.18156   0.18216   0.18526   0.18598   0.18713
 Alpha virt. eigenvalues --    0.18819   0.18994   0.19140   0.19242   0.19367
 Alpha virt. eigenvalues --    0.19657   0.19852   0.20049   0.20163   0.20225
 Alpha virt. eigenvalues --    0.20394   0.20532   0.20669   0.20763   0.20911
 Alpha virt. eigenvalues --    0.21221   0.21311   0.21458   0.21547   0.21658
 Alpha virt. eigenvalues --    0.21960   0.22031   0.22253   0.22362   0.22460
 Alpha virt. eigenvalues --    0.22680   0.22898   0.23166   0.23308   0.23416
 Alpha virt. eigenvalues --    0.23503   0.23717   0.23768   0.23908   0.24087
 Alpha virt. eigenvalues --    0.24191   0.24342   0.24620   0.24690   0.25029
 Alpha virt. eigenvalues --    0.25235   0.25282   0.25461   0.25730   0.25752
 Alpha virt. eigenvalues --    0.25829   0.25943   0.26128   0.26312   0.26439
 Alpha virt. eigenvalues --    0.26542   0.26597   0.26700   0.26922   0.26953
 Alpha virt. eigenvalues --    0.27202   0.27527   0.27606   0.27761   0.27978
 Alpha virt. eigenvalues --    0.28046   0.28269   0.28362   0.28451   0.28726
 Alpha virt. eigenvalues --    0.28868   0.28984   0.29258   0.29384   0.29565
 Alpha virt. eigenvalues --    0.29664   0.29772   0.29970   0.30375   0.30429
 Alpha virt. eigenvalues --    0.30552   0.30702   0.30909   0.31085   0.31131
 Alpha virt. eigenvalues --    0.31529   0.31665   0.32033   0.32066   0.32125
 Alpha virt. eigenvalues --    0.32233   0.32538   0.32659   0.32872   0.33215
 Alpha virt. eigenvalues --    0.33324   0.33567   0.33622   0.33861   0.33985
 Alpha virt. eigenvalues --    0.34079   0.34310   0.34469   0.34592   0.34742
 Alpha virt. eigenvalues --    0.35017   0.35093   0.35328   0.35653   0.35734
 Alpha virt. eigenvalues --    0.35836   0.35976   0.36005   0.36267   0.36325
 Alpha virt. eigenvalues --    0.36493   0.36577   0.36764   0.36960   0.37265
 Alpha virt. eigenvalues --    0.37460   0.37739   0.37824   0.37957   0.38083
 Alpha virt. eigenvalues --    0.38283   0.38637   0.38806   0.38946   0.39353
 Alpha virt. eigenvalues --    0.39386   0.39473   0.39627   0.39813   0.39894
 Alpha virt. eigenvalues --    0.40010   0.40383   0.40507   0.40544   0.40732
 Alpha virt. eigenvalues --    0.40792   0.41167   0.41326   0.41612   0.41664
 Alpha virt. eigenvalues --    0.41729   0.41939   0.42052   0.42197   0.42391
 Alpha virt. eigenvalues --    0.42616   0.42778   0.43045   0.43099   0.43295
 Alpha virt. eigenvalues --    0.43425   0.43563   0.43746   0.44096   0.44116
 Alpha virt. eigenvalues --    0.44289   0.44386   0.44636   0.44783   0.44966
 Alpha virt. eigenvalues --    0.45179   0.45333   0.45559   0.45871   0.46026
 Alpha virt. eigenvalues --    0.46135   0.46278   0.46506   0.46786   0.46835
 Alpha virt. eigenvalues --    0.46912   0.47244   0.47576   0.47788   0.47798
 Alpha virt. eigenvalues --    0.48051   0.48202   0.48364   0.48584   0.48793
 Alpha virt. eigenvalues --    0.48969   0.49031   0.49356   0.49798   0.50125
 Alpha virt. eigenvalues --    0.50231   0.50486   0.50566   0.50774   0.51008
 Alpha virt. eigenvalues --    0.51318   0.51637   0.51698   0.51802   0.51922
 Alpha virt. eigenvalues --    0.52149   0.52451   0.52822   0.53085   0.53286
 Alpha virt. eigenvalues --    0.53436   0.53553   0.54043   0.54175   0.54490
 Alpha virt. eigenvalues --    0.54518   0.54609   0.54957   0.55075   0.55302
 Alpha virt. eigenvalues --    0.55455   0.55573   0.55703   0.56173   0.56249
 Alpha virt. eigenvalues --    0.56311   0.56821   0.56877   0.57107   0.57235
 Alpha virt. eigenvalues --    0.57431   0.57619   0.57738   0.57874   0.58000
 Alpha virt. eigenvalues --    0.58280   0.58325   0.58831   0.59396   0.59427
 Alpha virt. eigenvalues --    0.59641   0.59823   0.60007   0.60298   0.60387
 Alpha virt. eigenvalues --    0.60544   0.60677   0.60870   0.60935   0.61205
 Alpha virt. eigenvalues --    0.61262   0.61613   0.61791   0.61995   0.62089
 Alpha virt. eigenvalues --    0.62266   0.62620   0.62695   0.63056   0.63182
 Alpha virt. eigenvalues --    0.63296   0.63402   0.63581   0.63848   0.63983
 Alpha virt. eigenvalues --    0.64191   0.64505   0.64615   0.64787   0.64946
 Alpha virt. eigenvalues --    0.65037   0.65307   0.65541   0.65584   0.65690
 Alpha virt. eigenvalues --    0.65832   0.66119   0.66245   0.66430   0.66539
 Alpha virt. eigenvalues --    0.66712   0.66814   0.66895   0.67106   0.67265
 Alpha virt. eigenvalues --    0.67375   0.67487   0.67754   0.67847   0.67982
 Alpha virt. eigenvalues --    0.68113   0.68338   0.68574   0.68712   0.68902
 Alpha virt. eigenvalues --    0.69055   0.69192   0.69425   0.69456   0.69693
 Alpha virt. eigenvalues --    0.69730   0.69973   0.70068   0.70349   0.70661
 Alpha virt. eigenvalues --    0.70706   0.70955   0.71065   0.71439   0.71494
 Alpha virt. eigenvalues --    0.71729   0.71840   0.71946   0.72197   0.72248
 Alpha virt. eigenvalues --    0.72517   0.72616   0.72857   0.73147   0.73206
 Alpha virt. eigenvalues --    0.73422   0.73493   0.73689   0.74036   0.74252
 Alpha virt. eigenvalues --    0.74554   0.74596   0.74746   0.74838   0.75087
 Alpha virt. eigenvalues --    0.75428   0.75597   0.75771   0.76057   0.76298
 Alpha virt. eigenvalues --    0.76396   0.76519   0.76668   0.76915   0.77150
 Alpha virt. eigenvalues --    0.77451   0.77677   0.77705   0.78142   0.78325
 Alpha virt. eigenvalues --    0.78517   0.78819   0.79085   0.79216   0.79392
 Alpha virt. eigenvalues --    0.79513   0.79632   0.80188   0.80373   0.80500
 Alpha virt. eigenvalues --    0.80863   0.80960   0.81124   0.81374   0.81594
 Alpha virt. eigenvalues --    0.81914   0.82071   0.82364   0.82415   0.82677
 Alpha virt. eigenvalues --    0.82707   0.82854   0.83015   0.83396   0.83621
 Alpha virt. eigenvalues --    0.83752   0.84010   0.84162   0.84302   0.84529
 Alpha virt. eigenvalues --    0.84825   0.85036   0.85097   0.85235   0.85640
 Alpha virt. eigenvalues --    0.85756   0.86096   0.86279   0.86413   0.86687
 Alpha virt. eigenvalues --    0.86978   0.87134   0.87405   0.87709   0.87919
 Alpha virt. eigenvalues --    0.88244   0.88569   0.88741   0.88870   0.89147
 Alpha virt. eigenvalues --    0.89319   0.89409   0.89554   0.89816   0.89930
 Alpha virt. eigenvalues --    0.90023   0.90324   0.90529   0.90873   0.91060
 Alpha virt. eigenvalues --    0.91340   0.91436   0.91693   0.91845   0.92224
 Alpha virt. eigenvalues --    0.92433   0.92595   0.92908   0.93013   0.93197
 Alpha virt. eigenvalues --    0.93482   0.93661   0.93725   0.93974   0.94048
 Alpha virt. eigenvalues --    0.94208   0.94415   0.94616   0.94896   0.95165
 Alpha virt. eigenvalues --    0.95280   0.95321   0.95591   0.95681   0.95968
 Alpha virt. eigenvalues --    0.96197   0.96432   0.96517   0.96685   0.96755
 Alpha virt. eigenvalues --    0.97048   0.97125   0.97422   0.97518   0.97653
 Alpha virt. eigenvalues --    0.98183   0.98340   0.98495   0.98650   0.98730
 Alpha virt. eigenvalues --    0.98816   0.99328   0.99579   0.99737   1.00005
 Alpha virt. eigenvalues --    1.00405   1.00585   1.00689   1.00829   1.01107
 Alpha virt. eigenvalues --    1.01166   1.01482   1.01728   1.02045   1.02270
 Alpha virt. eigenvalues --    1.02532   1.02747   1.03009   1.03116   1.03389
 Alpha virt. eigenvalues --    1.03619   1.03684   1.03980   1.04234   1.04286
 Alpha virt. eigenvalues --    1.04725   1.04866   1.05208   1.05248   1.05485
 Alpha virt. eigenvalues --    1.05698   1.05983   1.06040   1.06208   1.06272
 Alpha virt. eigenvalues --    1.06433   1.06875   1.07036   1.07238   1.07583
 Alpha virt. eigenvalues --    1.07769   1.07914   1.08425   1.08533   1.08602
 Alpha virt. eigenvalues --    1.08932   1.09107   1.09402   1.09719   1.09822
 Alpha virt. eigenvalues --    1.10083   1.10218   1.10575   1.10627   1.10787
 Alpha virt. eigenvalues --    1.10939   1.11191   1.11427   1.11697   1.12048
 Alpha virt. eigenvalues --    1.12311   1.12539   1.12570   1.12964   1.13180
 Alpha virt. eigenvalues --    1.13329   1.13679   1.13844   1.14314   1.14707
 Alpha virt. eigenvalues --    1.14907   1.15199   1.15345   1.15584   1.15715
 Alpha virt. eigenvalues --    1.15860   1.16050   1.16438   1.16653   1.16893
 Alpha virt. eigenvalues --    1.17030   1.17321   1.17657   1.17809   1.18079
 Alpha virt. eigenvalues --    1.18308   1.18380   1.18598   1.18676   1.19105
 Alpha virt. eigenvalues --    1.19487   1.19563   1.19983   1.20287   1.20484
 Alpha virt. eigenvalues --    1.20576   1.20785   1.21132   1.21494   1.21746
 Alpha virt. eigenvalues --    1.22043   1.22276   1.22322   1.22494   1.22760
 Alpha virt. eigenvalues --    1.22930   1.23142   1.23390   1.23681   1.23846
 Alpha virt. eigenvalues --    1.23947   1.24368   1.24580   1.25058   1.25116
 Alpha virt. eigenvalues --    1.25502   1.26044   1.26143   1.26475   1.26880
 Alpha virt. eigenvalues --    1.27044   1.27621   1.27907   1.28159   1.28446
 Alpha virt. eigenvalues --    1.28717   1.29262   1.29440   1.29873   1.29967
 Alpha virt. eigenvalues --    1.30211   1.30577   1.30892   1.31373   1.31444
 Alpha virt. eigenvalues --    1.32092   1.32166   1.32346   1.33117   1.33225
 Alpha virt. eigenvalues --    1.33391   1.34071   1.34174   1.34436   1.34688
 Alpha virt. eigenvalues --    1.35102   1.35667   1.35864   1.36052   1.36141
 Alpha virt. eigenvalues --    1.36576   1.37004   1.37340   1.37788   1.38286
 Alpha virt. eigenvalues --    1.38387   1.38635   1.38814   1.39200   1.39885
 Alpha virt. eigenvalues --    1.40127   1.40420   1.40930   1.41324   1.41916
 Alpha virt. eigenvalues --    1.42291   1.42630   1.42936   1.43111   1.43270
 Alpha virt. eigenvalues --    1.43735   1.43916   1.44278   1.45323   1.45761
 Alpha virt. eigenvalues --    1.46300   1.46528   1.47497   1.47722   1.48447
 Alpha virt. eigenvalues --    1.48639   1.48977   1.49297   1.49757   1.50143
 Alpha virt. eigenvalues --    1.50429   1.50655   1.51148   1.51441   1.51644
 Alpha virt. eigenvalues --    1.51794   1.52487   1.53025   1.53755   1.54180
 Alpha virt. eigenvalues --    1.54395   1.54925   1.55321   1.55799   1.56149
 Alpha virt. eigenvalues --    1.56335   1.56571   1.57268   1.57839   1.58380
 Alpha virt. eigenvalues --    1.58868   1.59018   1.59314   1.60161   1.60520
 Alpha virt. eigenvalues --    1.60736   1.60993   1.61689   1.62007   1.62468
 Alpha virt. eigenvalues --    1.62730   1.63045   1.63536   1.64353   1.64513
 Alpha virt. eigenvalues --    1.64984   1.65259   1.66001   1.66452   1.66614
 Alpha virt. eigenvalues --    1.66893   1.67851   1.67938   1.68228   1.68880
 Alpha virt. eigenvalues --    1.69099   1.69594   1.69723   1.70190   1.70556
 Alpha virt. eigenvalues --    1.71502   1.72041   1.72228   1.72814   1.73194
 Alpha virt. eigenvalues --    1.73693   1.73756   1.74081   1.74709   1.74910
 Alpha virt. eigenvalues --    1.75262   1.75591   1.76256   1.76379   1.76557
 Alpha virt. eigenvalues --    1.77180   1.77503   1.77772   1.78348   1.78460
 Alpha virt. eigenvalues --    1.78754   1.78862   1.79739   1.80289   1.80468
 Alpha virt. eigenvalues --    1.81127   1.81581   1.82059   1.82104   1.82414
 Alpha virt. eigenvalues --    1.82549   1.82903   1.83189   1.83979   1.84156
 Alpha virt. eigenvalues --    1.84528   1.84895   1.85133   1.85288   1.85382
 Alpha virt. eigenvalues --    1.85766   1.86418   1.86776   1.87150   1.87399
 Alpha virt. eigenvalues --    1.87630   1.87937   1.88020   1.88194   1.88994
 Alpha virt. eigenvalues --    1.89407   1.89634   1.89856   1.90141   1.90424
 Alpha virt. eigenvalues --    1.90769   1.90984   1.91326   1.91668   1.91980
 Alpha virt. eigenvalues --    1.92298   1.92349   1.92621   1.92827   1.93075
 Alpha virt. eigenvalues --    1.93367   1.93622   1.93794   1.94199   1.94536
 Alpha virt. eigenvalues --    1.94821   1.94989   1.95337   1.95395   1.95583
 Alpha virt. eigenvalues --    1.95996   1.97026   1.97123   1.97628   1.97783
 Alpha virt. eigenvalues --    1.98051   1.98231   1.98504   1.98759   1.98868
 Alpha virt. eigenvalues --    1.99781   1.99993   2.00241   2.00608   2.01294
 Alpha virt. eigenvalues --    2.01403   2.01721   2.01889   2.02466   2.02582
 Alpha virt. eigenvalues --    2.02845   2.03277   2.03543   2.03928   2.03959
 Alpha virt. eigenvalues --    2.04271   2.04916   2.05199   2.05317   2.05872
 Alpha virt. eigenvalues --    2.06225   2.06552   2.06794   2.06948   2.07484
 Alpha virt. eigenvalues --    2.07637   2.07897   2.08309   2.08769   2.08877
 Alpha virt. eigenvalues --    2.09611   2.09958   2.10298   2.10635   2.10828
 Alpha virt. eigenvalues --    2.11683   2.11993   2.12235   2.12653   2.12924
 Alpha virt. eigenvalues --    2.13276   2.13688   2.13744   2.14193   2.14620
 Alpha virt. eigenvalues --    2.15062   2.15651   2.15766   2.16094   2.16631
 Alpha virt. eigenvalues --    2.17132   2.17536   2.17961   2.18197   2.18532
 Alpha virt. eigenvalues --    2.18667   2.19031   2.19489   2.19645   2.20001
 Alpha virt. eigenvalues --    2.20258   2.21055   2.21363   2.21444   2.22162
 Alpha virt. eigenvalues --    2.22335   2.22887   2.23340   2.23667   2.24360
 Alpha virt. eigenvalues --    2.24773   2.25508   2.25853   2.26093   2.26399
 Alpha virt. eigenvalues --    2.27422   2.27480   2.27919   2.29091   2.29375
 Alpha virt. eigenvalues --    2.29769   2.30091   2.30760   2.30899   2.31464
 Alpha virt. eigenvalues --    2.31876   2.32083   2.32423   2.32849   2.33376
 Alpha virt. eigenvalues --    2.33476   2.33783   2.34675   2.35599   2.36190
 Alpha virt. eigenvalues --    2.36394   2.36826   2.37224   2.37437   2.37912
 Alpha virt. eigenvalues --    2.38316   2.39047   2.39383   2.39646   2.40149
 Alpha virt. eigenvalues --    2.40380   2.41380   2.42031   2.42320   2.42607
 Alpha virt. eigenvalues --    2.43342   2.43666   2.43884   2.45111   2.45443
 Alpha virt. eigenvalues --    2.45960   2.46246   2.46513   2.47236   2.47641
 Alpha virt. eigenvalues --    2.47974   2.48457   2.48881   2.49541   2.49723
 Alpha virt. eigenvalues --    2.51072   2.51199   2.51633   2.51896   2.52234
 Alpha virt. eigenvalues --    2.52868   2.53141   2.53542   2.54075   2.54306
 Alpha virt. eigenvalues --    2.54998   2.55278   2.55592   2.56279   2.56791
 Alpha virt. eigenvalues --    2.57070   2.57224   2.57345   2.57858   2.58249
 Alpha virt. eigenvalues --    2.58598   2.58810   2.59414   2.59960   2.60241
 Alpha virt. eigenvalues --    2.60881   2.61408   2.61909   2.62255   2.62712
 Alpha virt. eigenvalues --    2.62861   2.63496   2.63843   2.64509   2.65242
 Alpha virt. eigenvalues --    2.65595   2.65954   2.66319   2.66551   2.67390
 Alpha virt. eigenvalues --    2.68261   2.68738   2.69487   2.69914   2.70192
 Alpha virt. eigenvalues --    2.70420   2.70831   2.71248   2.71564   2.71625
 Alpha virt. eigenvalues --    2.71671   2.72678   2.73505   2.73716   2.74120
 Alpha virt. eigenvalues --    2.74624   2.75042   2.75223   2.75545   2.75648
 Alpha virt. eigenvalues --    2.76077   2.76127   2.76759   2.76941   2.77163
 Alpha virt. eigenvalues --    2.77422   2.78036   2.78401   2.79017   2.79325
 Alpha virt. eigenvalues --    2.79463   2.79929   2.80129   2.80321   2.81057
 Alpha virt. eigenvalues --    2.81213   2.81513   2.81997   2.82104   2.82325
 Alpha virt. eigenvalues --    2.82655   2.83055   2.83554   2.83772   2.84412
 Alpha virt. eigenvalues --    2.84608   2.84974   2.85205   2.85378   2.85859
 Alpha virt. eigenvalues --    2.86042   2.86537   2.88029   2.88264   2.88534
 Alpha virt. eigenvalues --    2.88846   2.89211   2.89940   2.90025   2.90530
 Alpha virt. eigenvalues --    2.90924   2.91354   2.91977   2.92092   2.92541
 Alpha virt. eigenvalues --    2.92891   2.93411   2.93833   2.94198   2.94458
 Alpha virt. eigenvalues --    2.95052   2.95556   2.96091   2.96332   2.96711
 Alpha virt. eigenvalues --    2.97169   2.97878   2.97990   2.98724   2.99078
 Alpha virt. eigenvalues --    2.99180   2.99884   3.00395   3.00684   3.01327
 Alpha virt. eigenvalues --    3.01806   3.02221   3.02804   3.03332   3.03364
 Alpha virt. eigenvalues --    3.03919   3.04079   3.04505   3.04875   3.05056
 Alpha virt. eigenvalues --    3.05624   3.05848   3.06558   3.06821   3.07241
 Alpha virt. eigenvalues --    3.07509   3.07954   3.08295   3.08463   3.08717
 Alpha virt. eigenvalues --    3.09133   3.09263   3.09717   3.10357   3.10564
 Alpha virt. eigenvalues --    3.11051   3.11100   3.11322   3.11661   3.12071
 Alpha virt. eigenvalues --    3.12439   3.12930   3.13003   3.13441   3.13722
 Alpha virt. eigenvalues --    3.13884   3.14026   3.14229   3.14747   3.14955
 Alpha virt. eigenvalues --    3.15291   3.15497   3.15705   3.16038   3.16283
 Alpha virt. eigenvalues --    3.16657   3.17093   3.17338   3.17590   3.18012
 Alpha virt. eigenvalues --    3.18282   3.18464   3.18712   3.18984   3.19388
 Alpha virt. eigenvalues --    3.19657   3.19884   3.20065   3.20421   3.20645
 Alpha virt. eigenvalues --    3.21142   3.21461   3.22005   3.22405   3.22777
 Alpha virt. eigenvalues --    3.22858   3.23196   3.23232   3.23803   3.24044
 Alpha virt. eigenvalues --    3.24182   3.24344   3.24747   3.25117   3.25223
 Alpha virt. eigenvalues --    3.25755   3.25867   3.26288   3.26719   3.26895
 Alpha virt. eigenvalues --    3.27081   3.27450   3.28001   3.28236   3.28510
 Alpha virt. eigenvalues --    3.28884   3.29378   3.29610   3.30069   3.30108
 Alpha virt. eigenvalues --    3.30571   3.30693   3.31145   3.31610   3.31777
 Alpha virt. eigenvalues --    3.32495   3.32611   3.32926   3.33364   3.33540
 Alpha virt. eigenvalues --    3.33686   3.34265   3.34384   3.34488   3.34908
 Alpha virt. eigenvalues --    3.35404   3.35467   3.36146   3.36550   3.36802
 Alpha virt. eigenvalues --    3.37364   3.37518   3.37652   3.37855   3.38108
 Alpha virt. eigenvalues --    3.38541   3.38939   3.39448   3.40028   3.40182
 Alpha virt. eigenvalues --    3.40577   3.40842   3.41121   3.41735   3.42103
 Alpha virt. eigenvalues --    3.42267   3.42636   3.42877   3.43252   3.43752
 Alpha virt. eigenvalues --    3.44051   3.44186   3.44467   3.44915   3.45386
 Alpha virt. eigenvalues --    3.45859   3.46216   3.46447   3.46512   3.47121
 Alpha virt. eigenvalues --    3.47203   3.47933   3.48034   3.48515   3.48832
 Alpha virt. eigenvalues --    3.49251   3.49794   3.49847   3.50318   3.50808
 Alpha virt. eigenvalues --    3.51188   3.51615   3.52178   3.52706   3.53206
 Alpha virt. eigenvalues --    3.53459   3.53708   3.53858   3.54419   3.55288
 Alpha virt. eigenvalues --    3.55374   3.55813   3.56260   3.56565   3.57255
 Alpha virt. eigenvalues --    3.57754   3.57777   3.58052   3.58671   3.58981
 Alpha virt. eigenvalues --    3.59114   3.59405   3.60059   3.60355   3.60504
 Alpha virt. eigenvalues --    3.60826   3.61012   3.61181   3.61875   3.62108
 Alpha virt. eigenvalues --    3.62416   3.62939   3.63136   3.63295   3.63378
 Alpha virt. eigenvalues --    3.63465   3.63876   3.64045   3.64122   3.64438
 Alpha virt. eigenvalues --    3.65043   3.65830   3.66050   3.66463   3.66644
 Alpha virt. eigenvalues --    3.67301   3.67493   3.67738   3.67995   3.68572
 Alpha virt. eigenvalues --    3.69149   3.69469   3.70399   3.70728   3.71265
 Alpha virt. eigenvalues --    3.71679   3.72585   3.72654   3.73443   3.73739
 Alpha virt. eigenvalues --    3.73922   3.74252   3.74641   3.74741   3.75191
 Alpha virt. eigenvalues --    3.75531   3.76220   3.76355   3.76633   3.76980
 Alpha virt. eigenvalues --    3.77394   3.77824   3.78626   3.79050   3.79821
 Alpha virt. eigenvalues --    3.80568   3.80836   3.81341   3.82551   3.83021
 Alpha virt. eigenvalues --    3.83526   3.84198   3.85072   3.85357   3.85912
 Alpha virt. eigenvalues --    3.86344   3.86925   3.87338   3.87453   3.87840
 Alpha virt. eigenvalues --    3.88422   3.88739   3.88895   3.89805   3.89996
 Alpha virt. eigenvalues --    3.90208   3.91034   3.91840   3.92526   3.93190
 Alpha virt. eigenvalues --    3.94331   3.95206   3.96006   3.96387   3.97310
 Alpha virt. eigenvalues --    3.98061   3.98290   3.98993   3.99247   4.00168
 Alpha virt. eigenvalues --    4.00498   4.00752   4.01506   4.02941   4.03345
 Alpha virt. eigenvalues --    4.03809   4.04691   4.04807   4.05103   4.05572
 Alpha virt. eigenvalues --    4.05925   4.07708   4.07811   4.08037   4.08468
 Alpha virt. eigenvalues --    4.08790   4.09027   4.09506   4.09865   4.09889
 Alpha virt. eigenvalues --    4.10331   4.10799   4.11038   4.11747   4.12329
 Alpha virt. eigenvalues --    4.12601   4.13048   4.13442   4.13946   4.14437
 Alpha virt. eigenvalues --    4.15108   4.15763   4.16454   4.17184   4.17895
 Alpha virt. eigenvalues --    4.18092   4.19006   4.19218   4.19489   4.19687
 Alpha virt. eigenvalues --    4.20240   4.21058   4.21866   4.22477   4.22768
 Alpha virt. eigenvalues --    4.23422   4.23580   4.24697   4.25526   4.26276
 Alpha virt. eigenvalues --    4.26853   4.27469   4.27937   4.28181   4.28493
 Alpha virt. eigenvalues --    4.28605   4.29054   4.29346   4.29654   4.29961
 Alpha virt. eigenvalues --    4.30260   4.30821   4.30973   4.31366   4.31703
 Alpha virt. eigenvalues --    4.31803   4.32572   4.32730   4.32905   4.33068
 Alpha virt. eigenvalues --    4.33602   4.33670   4.34178   4.34357   4.34832
 Alpha virt. eigenvalues --    4.35229   4.35361   4.35636   4.35996   4.36379
 Alpha virt. eigenvalues --    4.36667   4.36844   4.37208   4.37460   4.38229
 Alpha virt. eigenvalues --    4.38782   4.38805   4.39455   4.39647   4.39773
 Alpha virt. eigenvalues --    4.40316   4.40859   4.41249   4.41572   4.41962
 Alpha virt. eigenvalues --    4.44191   4.44663   4.45090   4.45547   4.46463
 Alpha virt. eigenvalues --    4.47220   4.47393   4.48013   4.48409   4.48927
 Alpha virt. eigenvalues --    4.49138   4.49703   4.50382   4.50904   4.51119
 Alpha virt. eigenvalues --    4.51199   4.51632   4.52469   4.52902   4.53245
 Alpha virt. eigenvalues --    4.53931   4.55677   4.56898   4.57114   4.57550
 Alpha virt. eigenvalues --    4.57781   4.59618   4.59864   4.59988   4.60404
 Alpha virt. eigenvalues --    4.61122   4.61927   4.62399   4.62910   4.63357
 Alpha virt. eigenvalues --    4.64443   4.65084   4.65913   4.66360   4.67138
 Alpha virt. eigenvalues --    4.68112   4.68226   4.68554   4.69367   4.70060
 Alpha virt. eigenvalues --    4.70283   4.70641   4.71287   4.71967   4.72168
 Alpha virt. eigenvalues --    4.72298   4.72984   4.74171   4.74429   4.75069
 Alpha virt. eigenvalues --    4.75229   4.75699   4.77017   4.77534   4.77886
 Alpha virt. eigenvalues --    4.78175   4.78636   4.79535   4.80117   4.80890
 Alpha virt. eigenvalues --    4.81616   4.82014   4.82431   4.82515   4.82982
 Alpha virt. eigenvalues --    4.83006   4.83314   4.83514   4.84633   4.85334
 Alpha virt. eigenvalues --    4.85666   4.86587   4.87054   4.87418   4.88743
 Alpha virt. eigenvalues --    4.89281   4.90137   4.90498   4.91923   4.93037
 Alpha virt. eigenvalues --    4.93923   4.94518   4.95113   4.95173   4.95384
 Alpha virt. eigenvalues --    4.95881   4.96484   4.96666   4.97024   4.97326
 Alpha virt. eigenvalues --    4.97616   4.98363   4.98922   4.99564   5.00256
 Alpha virt. eigenvalues --    5.00650   5.01213   5.01820   5.02057   5.02275
 Alpha virt. eigenvalues --    5.02836   5.03134   5.03319   5.03805   5.03944
 Alpha virt. eigenvalues --    5.04219   5.04363   5.04598   5.04735   5.05543
 Alpha virt. eigenvalues --    5.05930   5.06257   5.06521   5.06834   5.07577
 Alpha virt. eigenvalues --    5.08024   5.08144   5.08645   5.08746   5.09216
 Alpha virt. eigenvalues --    5.09744   5.09786   5.10195   5.10323   5.10588
 Alpha virt. eigenvalues --    5.11104   5.11156   5.11466   5.11659   5.12468
 Alpha virt. eigenvalues --    5.12738   5.12954   5.13848   5.14482   5.15713
 Alpha virt. eigenvalues --    5.16432   5.16690   5.17174   5.17435   5.17876
 Alpha virt. eigenvalues --    5.18376   5.18613   5.19147   5.20534   5.20599
 Alpha virt. eigenvalues --    5.21195   5.22024   5.22238   5.22922   5.23360
 Alpha virt. eigenvalues --    5.24124   5.24240   5.25909   5.26265   5.26344
 Alpha virt. eigenvalues --    5.26940   5.27064   5.27902   5.28661   5.29175
 Alpha virt. eigenvalues --    5.29945   5.30353   5.31113   5.31746   5.32324
 Alpha virt. eigenvalues --    5.32899   5.33815   5.34572   5.36735   5.37698
 Alpha virt. eigenvalues --    5.39297   5.40434   5.40972   5.41984   5.43622
 Alpha virt. eigenvalues --    5.45222   5.47265   5.47347   5.48309   5.48578
 Alpha virt. eigenvalues --    5.48822   5.48944   5.49036   5.50206   5.51752
 Alpha virt. eigenvalues --    5.52237   5.52882   5.53115   5.54347   5.54748
 Alpha virt. eigenvalues --    5.55467   5.56348   5.56830   5.57065   5.57523
 Alpha virt. eigenvalues --    5.57681   5.57913   5.58247   5.59221   5.59407
 Alpha virt. eigenvalues --    5.60741   5.60797   5.61810   5.62157   5.63051
 Alpha virt. eigenvalues --    5.63965   5.65111   5.65320   5.66104   5.66460
 Alpha virt. eigenvalues --    5.67391   5.67860   5.68545   5.70179   5.70488
 Alpha virt. eigenvalues --    5.72366   5.72851   5.73355   5.73758   5.74269
 Alpha virt. eigenvalues --    5.74976   5.75633   5.76358   5.77175   5.78043
 Alpha virt. eigenvalues --    5.78793   5.79288   5.79838   5.82102   5.82922
 Alpha virt. eigenvalues --    5.84262   5.85254   5.88231   5.88820   5.89907
 Alpha virt. eigenvalues --    5.93728   5.96058   5.98870   5.99480   6.00332
 Alpha virt. eigenvalues --    6.02557   6.04422   6.05410   6.08467   6.09508
 Alpha virt. eigenvalues --    6.12343   6.17698   6.19306   6.20354   6.20926
 Alpha virt. eigenvalues --    6.22004   6.22900   6.24687   6.33435   6.33842
 Alpha virt. eigenvalues --    6.34775   6.36752   6.37452   6.38232   6.40174
 Alpha virt. eigenvalues --    6.41041   6.42452   6.43994   6.44845   6.50173
 Alpha virt. eigenvalues --    6.54623   6.66096   6.67943   6.68848   6.69298
 Alpha virt. eigenvalues --    6.74356   6.77446   6.82488   6.83050   6.86732
 Alpha virt. eigenvalues --    6.87998   6.89369   6.94149   7.07921   7.10534
 Alpha virt. eigenvalues --    7.14396   7.20165   7.27170   7.29060   7.36367
 Alpha virt. eigenvalues --    7.37500   7.38253   7.43397   7.43808   7.43892
 Alpha virt. eigenvalues --    7.45082   7.45818   7.48607   7.48974   7.52253
 Alpha virt. eigenvalues --    7.53127   7.53552   7.53953   7.54198   7.55108
 Alpha virt. eigenvalues --    7.55187   7.55715   7.55839   7.56522   7.57055
 Alpha virt. eigenvalues --    7.57559   7.58181   7.59133   7.59754   7.61036
 Alpha virt. eigenvalues --    7.64400   7.65832   7.67425   7.67730   7.68103
 Alpha virt. eigenvalues --    7.68571   7.69060   7.69966   7.70464   7.73288
 Alpha virt. eigenvalues --    7.73575   7.74218   7.74776   7.75273   7.76415
 Alpha virt. eigenvalues --    7.77876   7.78531   7.79279   7.80319   7.80716
 Alpha virt. eigenvalues --    7.81363   7.82194   7.83409   7.84453   7.85815
 Alpha virt. eigenvalues --    7.88981   7.89242   7.89568   7.90358   7.90622
 Alpha virt. eigenvalues --    7.94396   7.94707   7.95765   7.96500   7.96949
 Alpha virt. eigenvalues --    7.97317   7.97908   7.98471   7.99559   8.00850
 Alpha virt. eigenvalues --    8.01911   8.02382   8.02917   8.03106   8.03835
 Alpha virt. eigenvalues --    8.04913   8.05469   8.05559   8.05994   8.06302
 Alpha virt. eigenvalues --    8.06717   8.07836   8.09066   8.10253   8.10396
 Alpha virt. eigenvalues --    8.11003   8.11317   8.12663   8.13324   8.13462
 Alpha virt. eigenvalues --    8.13988   8.17514   8.18104   8.21423   8.22249
 Alpha virt. eigenvalues --    8.24886   8.27060   8.27874   8.29460   8.32614
 Alpha virt. eigenvalues --    8.34443   8.36045   8.40492   8.45758   8.45998
 Alpha virt. eigenvalues --    8.48961   8.49281   8.49833   8.50119   8.50847
 Alpha virt. eigenvalues --    8.51267   8.51555   8.53057   8.53438   8.54040
 Alpha virt. eigenvalues --    8.54499   8.54954   8.55332   8.56182   8.56751
 Alpha virt. eigenvalues --    8.57373   8.58291   8.58703   8.58764   8.59131
 Alpha virt. eigenvalues --    8.59945   8.60116   8.60331   8.60858   8.61028
 Alpha virt. eigenvalues --    8.61557   8.61963   8.62152   8.62471   8.62601
 Alpha virt. eigenvalues --    8.63240   8.64204   8.64468   8.64705   8.65219
 Alpha virt. eigenvalues --    8.65382   8.67281   8.67852   8.67954   8.68714
 Alpha virt. eigenvalues --    8.69378   8.70178   8.70631   8.71325   8.72243
 Alpha virt. eigenvalues --    8.73053   8.74321   8.74842   8.75828   8.76337
 Alpha virt. eigenvalues --    8.76447   8.76756   8.77028   8.77823   8.77990
 Alpha virt. eigenvalues --    8.79616   8.79829   8.80392   8.80756   8.80961
 Alpha virt. eigenvalues --    8.81472   8.81793   8.82041   8.82543   8.82717
 Alpha virt. eigenvalues --    8.83202   8.83514   8.84252   8.84462   8.85003
 Alpha virt. eigenvalues --    8.85393   8.85960   8.86070   8.86674   8.87233
 Alpha virt. eigenvalues --    8.87845   8.88298   8.88529   8.89397   8.89818
 Alpha virt. eigenvalues --    8.90066   8.90893   8.91381   8.91867   8.92189
 Alpha virt. eigenvalues --    8.92843   8.93186   8.93419   8.94791   8.95809
 Alpha virt. eigenvalues --    8.96914   8.97876   8.99315   8.99457   9.01414
 Alpha virt. eigenvalues --    9.04436   9.06179   9.08362   9.09248   9.11046
 Alpha virt. eigenvalues --    9.14029   9.17921   9.20182   9.25565   9.44377
 Alpha virt. eigenvalues --    9.45192   9.47307   9.48308   9.49701   9.51280
 Alpha virt. eigenvalues --    9.52010   9.53145   9.57480   9.63436   9.69517
 Alpha virt. eigenvalues --    9.69598   9.70706   9.70998   9.73674   9.75203
 Alpha virt. eigenvalues --    9.76009   9.76851   9.77837   9.79615   9.83815
 Alpha virt. eigenvalues --    9.85180   9.85426   9.86209   9.86722   9.87760
 Alpha virt. eigenvalues --    9.88728   9.89618   9.89909   9.90741   9.91188
 Alpha virt. eigenvalues --    9.91521   9.91724   9.91851   9.92114   9.92665
 Alpha virt. eigenvalues --    9.93166   9.93744   9.93754   9.95507   9.97374
 Alpha virt. eigenvalues --    9.99700  10.14005  10.66823  10.67089  10.67672
 Alpha virt. eigenvalues --   10.68796  10.74002  10.75408  10.75501  10.76306
 Alpha virt. eigenvalues --   10.77722  10.79008  10.82392  10.83865  10.84345
 Alpha virt. eigenvalues --   10.85943  10.86997  10.87687  11.04568  11.04911
 Alpha virt. eigenvalues --   11.05308  11.06179  11.14742  11.32691  11.33628
 Alpha virt. eigenvalues --   11.41300  11.41554  11.52219  11.54993  11.59148
 Alpha virt. eigenvalues --   11.59728  11.67147  11.70768  11.71811  11.79876
 Alpha virt. eigenvalues --   12.07827  12.08238  14.61553  14.62584  14.67385
 Alpha virt. eigenvalues --   14.67638  14.69356  14.69820  14.70560  14.72095
 Alpha virt. eigenvalues --   14.73436  14.76457  14.80025  14.84082  14.84841
 Alpha virt. eigenvalues --   14.85172  14.85949  14.89259  14.96078  14.97436
 Alpha virt. eigenvalues --   14.98886  15.01317  15.03841  15.05182  15.14466
 Alpha virt. eigenvalues --   15.18046  15.29804  15.32652  15.35023  15.37487
 Alpha virt. eigenvalues --   15.53870  15.83114  25.10300  25.11779  25.13277
 Alpha virt. eigenvalues --   25.21843  25.23299  25.30374  25.84400  25.86505
 Alpha virt. eigenvalues --   25.89525  25.89660  25.92008  25.93701  26.01652
 Alpha virt. eigenvalues --   26.03702  26.05731  26.12601  26.14689  26.31621
 Alpha virt. eigenvalues --   26.34146  26.41009  26.42204  26.43484  26.44894
 Alpha virt. eigenvalues --   36.44235  36.45137  36.91530  36.92805  36.94723
 Alpha virt. eigenvalues --   36.95386  37.38894  50.49817  50.55854  50.57723
 Alpha virt. eigenvalues --   50.61894  50.65518  50.88334
          Condensed to atoms (all electrons):
 Mulliken charges:
               1
     1  C   -0.117108
     2  C    0.033976
     3  C    0.300207
     4  C    0.436905
     5  O   -0.685093
     6  O   -0.774387
     7  C   -0.119605
     8  C    0.036299
     9  C    0.602193
    10  C    0.163635
    11  N   -1.091308
    12  C    0.748179
    13  N   -0.315682
    14  C   -0.187568
    15  C    0.022912
    16  C    0.437528
    17  C    0.028969
    18  N   -1.169930
    19  C    0.914797
    20  N   -0.290555
    21  H   -0.043540
    22  H   -0.033105
    23  H   -0.022738
    24  H    0.044379
    25  H   -0.046345
    26  H   -0.084507
    27  H    0.005812
    28  H    0.010563
    29  H    0.063068
    30  H    0.003501
    31  H   -0.022510
    32  H   -0.019271
    33  H   -0.255522
    34  H    0.345927
    35  H   -0.047362
    36  H    0.010792
    37  H    0.014398
    38  H    0.036858
    39  H   -0.026751
    40  H   -0.006341
    41  H   -0.071363
    42  H    0.330236
    43  H   -0.027534
    44  O   -1.225283
    45  H    0.484104
    46  H    0.978104
    47  C    0.780402
    48  O   -0.398776
    49  N   -0.913636
    50  C    0.088204
    51  C    0.903547
    52  O   -0.461705
    53  N   -0.837804
    54  H    0.156138
    55  H   -0.075016
    56  H    0.282391
    57  H    0.264079
    58  C    0.319805
    59  H   -0.130232
    60  H   -0.023502
    61  H    0.182734
    62  C   -0.224922
    63  H    0.018941
    64  H    0.061867
    65  H   -0.064343
    66  C    0.097465
    67  H   -0.059888
    68  H    0.015608
    69  C    0.015219
    70  H    0.068344
    71  H   -0.093643
    72  O   -0.082302
    73  C   -0.061435
    74  N   -0.757645
    75  H    0.272622
    76  H    0.529043
    77  C   -0.291906
    78  H   -0.019732
    79  H   -0.006508
    80  H    0.076653
 Sum of Mulliken charges =  -1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.216491
     2  C    0.032010
     3  C    0.221511
     4  C    0.436905
     5  O   -0.685093
     6  O    0.203717
     7  C   -0.042473
     8  C   -0.005482
     9  C    0.602193
    10  C   -0.091887
    11  N   -0.745381
    12  C    0.700816
    13  N   -0.315682
    14  C   -0.125520
    15  C   -0.010180
    16  C    0.437528
    17  C   -0.042394
    18  N   -0.839695
    19  C    0.887263
    20  N   -0.290555
    44  O   -0.741179
    47  C    0.780402
    48  O   -0.398776
    49  N   -0.631245
    50  C    0.169326
    51  C    0.903547
    52  O   -0.461705
    53  N   -0.573724
    58  C    0.348804
    62  C   -0.208456
    66  C    0.053185
    69  C   -0.010080
    72  O   -0.082302
    73  C   -0.061435
    74  N    0.044020
    77  C   -0.241493
 Electronic spatial extent (au):  <R**2>=          19802.6709
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              6.1434    Y=             -2.7577    Z=              3.6497  Tot=              7.6594
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -245.4175   YY=           -204.4095   ZZ=           -221.7751
   XY=             -3.0606   XZ=            -10.6149   YZ=             -3.3171
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -21.5501   YY=             19.4578   ZZ=              2.0922
   XY=             -3.0606   XZ=            -10.6149   YZ=             -3.3171
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            173.8946  YYY=           -138.1245  ZZZ=            -60.5049  XYY=             15.8231
  XXY=            -59.9336  XXZ=             29.5298  XZZ=             53.2365  YZZ=            -15.9008
  YYZ=            -70.6707  XYZ=            -10.0608
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -12534.6835 YYYY=          -8175.0833 ZZZZ=          -6834.6519 XXXY=            -97.3130
 XXXZ=             18.6106 YYYX=             65.8670 YYYZ=            120.3849 ZZZX=            -85.4543
 ZZZY=           -204.5807 XXYY=          -3354.8997 XXZZ=          -3100.9593 YYZZ=          -2312.9145
 XXYZ=            -35.6120 YYXZ=            -90.5500 ZZXY=             13.9497
 N-N= 4.322348030460D+03 E-N=-1.273786432858D+04  KE= 1.727567371567D+03
 1\1\GINC-LONG-70A4001LUX\SP\RB3PW91\6-311++G(3df,3pd)\C23H44N7O6(1-)\L
 ONG\29-Jun-2020\0\\# b3pw91/6-311++g(3df,3pd) geom=connectivity\\5h8x\
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 .518886,4.902524,-1.634638\C,0,-1.256701,4.901445,-2.522876\C,0,-0.386
 869,3.695409,-2.289097\C,0,-0.450031,2.667943,-1.361959\N,0,0.732202,3
 .392583,-3.08565\C,0,1.292974,2.221841,-2.638846\N,0,0.596567,1.760463
 ,-1.591578\C,-1,4.495556,3.440962,2.495411\C,0,4.838555,1.952703,2.715
 859\C,0,3.922614,1.023765,1.963965\C,0,2.910939,1.248785,1.043145\N,0,
 3.966451,-0.373204,2.110184\C,0,3.006649,-0.935723,1.30162\N,0,2.35244
 1,0.026143,0.641126\H,0,-4.661395,1.598855,0.562208\H,0,-5.507553,0.93
 5584,1.988179\H,0,-6.33535,2.072625,0.90776\H,0,-7.12023,-0.263732,0.4
 34611\H,0,-6.250482,0.389902,-0.961316\H,0,-4.968171,-1.486151,1.12165
 \H,0,-5.654331,-2.010729,-0.414151\H,0,-3.132828,4.013652,-1.820666\H,
 0,-3.128251,5.788347,-1.8453\H,0,-2.25479,4.922545,-0.57002\H,0,-1.560
 64,4.931615,-3.580065\H,0,-0.678852,5.819702,-2.337452\H,0,-1.165099,2
 .497471,-0.575201\H,0,1.057655,3.940326,-3.872166\H,0,2.148408,1.73871
 7,-3.081892\H,0,4.583185,3.716708,1.437276\H,0,3.474672,3.665714,2.826
 804\H,0,5.183535,4.075969,3.064302\H,0,4.786927,1.725988,3.79148\H,0,5
 .880444,1.772652,2.410388\H,0,2.543927,2.185333,0.658378\H,0,4.591063,
 -0.879969,2.724551\H,0,2.794765,-1.98959,1.227625\O,0,-0.908975,-0.985
 439,-1.513944\H,0,-1.383126,-0.438123,-2.175897\H,0,-1.836462,-1.37624
 1,-0.797212\C,0,2.794722,-1.970478,-2.322115\O,0,2.126363,-0.904663,-2
 .15223\N,0,2.219342,-3.206211,-2.256453\C,0,0.776868,-3.414398,-2.1116
 22\C,0,0.291757,-3.505355,-0.658402\O,0,0.763469,-2.730667,0.240171\N,
 0,-0.706075,-4.387572,-0.427834\H,0,0.242649,-2.538988,-2.507969\H,0,0
 .489167,-4.303938,-2.682973\H,0,2.814395,-4.019598,-2.361678\H,0,-1.06
 152,-4.924444,-1.211311\C,0,-1.470904,-4.443036,0.833371\H,0,-2.049759
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 2508,0.546355,2.566446\H,0,-1.683226,1.776487,2.829595\O,0,-0.502381,0
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 175,2.415001\H,0,-1.008625,-1.760035,3.240409\H,0,-0.09193,-1.911607,1
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 5\H,0,-0.601919,0.487375,6.255603\H,0,0.290451,0.197903,4.749024\\Vers
 ion=ES64L-G09RevD.01\State=1-A\HF=-1737.5335648\RMSD=1.722e-09\Dipole=
 2.4000057,-1.0654103,1.4784247\Quadrupole=-15.7720444,14.4124339,1.359
 6105,-2.4114063,-8.1170231,-2.6227636\PG=C01 [X(C23H44N7O6)]\\@


 HAPPINESS IS NOT HAVING WHAT YOU WANT --
 HAPPINESS IS WANTING WHAT YOU HAVE!

              -- FROM MRS. SEVERN'S DESK
 Job cpu time:       2 days  1 hours 15 minutes 32.0 seconds.
 File lengths (MBytes):  RWF=   2470 Int=      0 D2E=      0 Chk=    167 Scr=      1
 Normal termination of Gaussian 09 at Mon Jun 29 09:13:32 2020.
